Premium
Charge distribution analysis in terms of Berlin's binding and antibinding regions for Li 2 and F 2
Author(s) -
Zuvia Marilena,
Ludeña Eduardo V.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140102
Subject(s) - wave function , charge (physics) , molecule , chemistry , atomic physics , computational chemistry , molecular physics , chemical physics , physics , quantum mechanics , organic chemistry
The MCSCF wave functions of Das for Li 2 , and Das and Wahl for F 2 , have been analyzed in terms of Berlin's binding and antibinding regions. The effect of electronic correlation on the charge distributions in these regions is studied. The process of bond formation in going from separated atoms to the correlated molecule is also discussed with reference to Berlin's regions.